2-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase ID: 387300
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N6O/c1-13-21-12-17(18(23-13)14-5-3-2-4-6-14)19(26)22-10-15-9-16-11-20-7-8-25(16)24-15/h2-6,9,12,20H,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: ZLPDOVVTVBKBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-methyl-4-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• Synonyms: 2-methyl-4-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0370978
• LogD (pH = 7.4): 0.6391462
• Log P: 1.0658549
• Molar Refractivity: 110.2363 cm^3
• Polarizability: 38.572266 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.98
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4